Zn2DEP*(pyrazine) | 1429190-86-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯
• 英文名称: Zn2DEP*(pyrazine)
• CAS: 1429190-86-2
• 化学式: C₈₆H₁₀₅N₁₁Zn₂
• 分子量: 1423.63
• InChiKey: VXBDNTWLDRKHEV-PSIJUWOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
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• 重原子数：
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• 可旋转键数：
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• 环数：
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• sp3杂化的碳原子比例：
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• 拓扑面积：
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• 氢给体数：
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• 氢受体数：
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反应信息

• 作为产物：
  描述：

  吡嗪 、 以 氯仿 为溶剂， 以80%的产率得到Zn2DEP*(pyrazine)
  参考文献：
  名称：

  Formation of exo–exo, exo–endo and tweezer conformation induced by axial ligand in a Zn(II) bisporphyrin: Synthesis, structure and properties

  摘要：

  A detailed structural and spectroscopic investigation of axial ligand coordination on Zinc(II)pyrrole-bridged bisporphyrin (Zn2DEP), have been reported here. Our findings demonstrate that the DEP ligand system provides a Pacman pocket with very high vertical and horizontal flexibility that leads to the formation of exo-endo, exo-exo and tweezer complexes of Zn-II(bisporphyrinato) depending upon the size and type of axial ligands used and all the complexes are isolated in solid and structurally characterized. While addition of excess 1-Me imidazole to Zn2DEP produces complex in which the axial ligand binds in the exo-endo fashion, addition of 3-Cl pyridine binds in exo-exo fashion. Here, six-membered aromatic ring occupy more space than that of five-membered ring and thus 3-Cl pyridine binds in an exo-exo fashion rather than exo-endo fashion which require even larger vertical flexibility of two porphyrin rings. However, addition of 1,2-diaminobenzene and pyrazine to Zn2DEP produce only tweezer complexes. The Zn center dot center dot center dot Zn non-bonding distances are 7.69 and 7.08 angstrom in the exo-endo and exo-exo form, respectively. In the tweezer complexes, however, the values of said distances are 5.61 and 7.11 angstrom with ODAB and pyrazine ligand, respectively. The Zn-Np distances are relatively shorter while Zn-N-ax(L) distances are longer in tweezer complexes compared to exo-endo/exo-exo forms. Also, the displacements of Zn from the mean porphyrin planes are much less in tweezers. H-1 NMR of the complexes in solution show large upfield shift of the axial ligand protons while protons of porphyrin subunits are shifted downfield. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2012.07.055